Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids

Journal of Chemical Theory and Computation
Sean T HolmesCecil Dybowski

Abstract

Calculations of the principal components of magnetic-shielding tensors in crystalline solids require the inclusion of the effects of lattice structure on the local electronic environment to obtain significant agreement with experimental NMR measurements. We assess periodic (GIPAW) and GIAO/symmetry-adapted cluster (SAC) models for computing magnetic-shielding tensors by calculations on a test set containing 72 insulating molecular solids, with a total of 393 principal components of chemical-shift tensors from 13C, 15N, 19F, and 31P sites. When clusters are carefully designed to represent the local solid-state environment and when periodic calculations include sufficient variability, both methods predict magnetic-shielding tensors that agree well with experimental chemical-shift values, demonstrating the correspondence of the two computational techniques. At the basis-set limit, we find that the small differences in the computed values have no statistical significance for three of the four nuclides considered. Subsequently, we explore the effects of additional DFT methods available only with the GIAO/cluster approach, particularly the use of hybrid-GGA functionals, meta-GGA functionals, and hybrid meta-GGA functionals that demon...Continue Reading

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Citations

Jun 30, 2016·Physical Chemistry Chemical Physics : PCCP·Fahri AlkanCecil Dybowski
Oct 28, 2017·Magnetic Resonance in Chemistry : MRC·Marta Marín-LunaJosé Elguero
Jun 27, 2019·Physical Chemistry Chemical Physics : PCCP·Martin DračínskýGregory J O Beran
Jul 20, 2016·Physical Chemistry Chemical Physics : PCCP·Joshua D HartmanGregory J O Beran
Jun 8, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sarah E SossJames K Harper
May 3, 2019·Physical Chemistry Chemical Physics : PCCP·Kartik PilarAnthony K Cheetham
Mar 27, 2018·Physical Chemistry Chemical Physics : PCCP·Matthew FritzAngela M Gronenborn
Sep 20, 2018·Magnetic Resonance in Chemistry : MRC·Robert P YoungLeonard J Mueller
Apr 15, 2019·The Journal of Chemical Physics·Ivan Yu ChernyshovIlya G Shenderovich
Feb 17, 2017·The Journal of Chemical Physics·Sean T HolmesCecil Dybowski
Jan 12, 2021·Journal of Chemical Theory and Computation·Pablo A UnzuetaGregory J O Beran
Nov 15, 2020·The Journal of Chemical Physics·Ilya G Shenderovich
Sep 7, 2018·Solid State Nuclear Magnetic Resonance·Fahri Alkan, Cecil Dybowski
Jun 4, 2021·Solid State Nuclear Magnetic Resonance·Amanda Mathews, Joshua D Hartman
Mar 24, 2016·Chemical Reviews·Gregory J O Beran
Aug 24, 2019·Journal of Chemical Theory and Computation·Jessica L McKinley, Gregory J O Beran
Feb 10, 2016·Journal of Chemical Theory and Computation·Martin DračínskýPaul Hodgkinson
Feb 6, 2019·Journal of Chemical Theory and Computation·Sean T Holmes, Robert W Schurko
Nov 16, 2017·Journal of Chemical Theory and Computation·Joshua D HartmanGregory J O Beran
Feb 8, 2019·Journal of Chemical Theory and Computation·João P C Oliveira, Roberto Rivelino
Dec 2, 2020·The Journal of Physical Chemistry. a·Sean T HolmesRobert W Schurko
Apr 3, 2020·The Journal of Physical Chemistry. a·Sean T HolmesRobbie James Iuliucci

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